kappa-Bungarotoxin (reduced) 65

HCID 56843752

기본 정보

CAS: 88232-11-5

표준 SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC5=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]5CCCN5C4=O)[C@@H](C)O)C(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2

InChIKey

AWMJWIAATNJHOF-YJBUNQQCSA-N

분자식

C297H468N88O96S10

평균 분자량

7,128 g/mol

단동위원소 질량

7,123.1651425

이름 및 식별자

우선 이름: kappa-Bungarotoxin (reduced) 65
IUPAC: (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3R,8R,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(1R,2aS,4S,5aS,7S,8aS,10S,11aR,13S,16S,18aS,19R,21aS,22S,24aS,25S,28S,30aS,31R,33aS,34S,37S,40S,49S,52S,55S,58S,61S,67R,72R,75S,78S,81S,87S,90S,93S,96S)-10,25-bis(4-aminobutyl)-11a-[[(2S,3R)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-30a-(2-amino-2-oxoethyl)-16,24a,61,78-tetrakis(3-amino-3-oxopropyl)-4,28-dibenzyl-5a,18a,37,55-tetrakis[(2S)-butan-2-yl]-40-(3-carbamimidamidopropyl)-58-(2-carboxyethyl)-21a,22-bis(carboxymethyl)-75,87-bis[(1R)-1-hydroxyethyl]-2a,34,90,93-tetrakis(hydroxymethyl)-13-methyl-7,8a-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,14,17,17a,20,20a,23,23a,26,26a,29,29a,32,32a,35,38,38a,41,44,50,53,56,59,62,65,74,77,80,86,89,92,95-nonatriacontaoxo-52-propan-2-yl-13a,14a,40a,41a,69,70-hexathia-a,3,3a,6,6a,9,9a,12,15,16a,18,19a,21,22a,24,25a,27,28a,30,31a,33,36,37a,39,42,45,51,54,57,60,63,66,73,76,79,85,88,91,94-nonatriacontazaheptacyclo[70.43.23.419,31.045,49.081,85.096,100.0133,137]dotetracontahectane-67-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-26-(2-amino-2-oxoethyl)-38-(3-amino-3-oxopropyl)-35-benzyl-20,32-bis(3-carbamimidamidopropyl)-17,29-bis(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-11,14-bis(2-methylpropyl)-2,10,13,16,19,22,25,28,31,34,37,40-dodecaoxo-5,6-dithia-1,9,12,15,18,21,24,27,30,33,36,39-dodecazabicyclo[39.3.0]tetratetracontane-8-carbonyl]amino]-7-(2-amino-2-oxoethyl)-10-(carboxymethyl)-13,16-bis[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

이름 및 동의어

kappa-Bungarotoxin (reduced) 6588232-11-5

데이터베이스 식별자

CAS: 88232-11-5
PubChem CID: 56843752

물성

구조 계산 물성

XLogP: -28.5
극성 표면적: 3,230 Å²
수소 결합 공여자 수: 101
수소 결합 수용자 수: 113
회전 가능 결합 수: 166
무거운 원자 수: 491
형식 전하: 0
복잡도: 18,800

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기본 정보

기본 정보

이름 및 식별자

이름 및 동의어

데이터베이스 식별자

물성

구조 계산 물성

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