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Neurotoxin c (Laticauda colubrina reduced)

HCID 56843293
노트반응
기본 정보이름 및 식별자물성관련 반응화합물 노트
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기본 정보

CAS
88813-49-4
표준 SMILES
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N2)CSSC[C@@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC2=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey
BZKOWLGJKWERAC-DALWKFPCSA-N
분자식
C287H456N98O95S8
평균 분자량
7,056 g/mol
단동위원소 질량
7,051.1629252

이름 및 식별자

우선 이름
Neurotoxin c (Laticauda colubrina reduced)
IUPAC
(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(3S,6S,9S,12S,18R,23R,26S,29S,32S,35S,41S)-18-[[2-[[(1R,2aR,4S,7S,9aS,10S,12aS,13S,15aS,16S,19S,21aS,22S,25S,27aS,28S,34S,37S,40S,43S,46S,52R,57R,60S,63S,66S,69S,72S,75S,81S,84S,87S,90S,93S,96S,99S)-10,63,72-tris(4-aminobutyl)-2a-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-7,12a,96-tris(2-amino-2-oxoethyl)-13,81,90,93-tetrakis(3-amino-3-oxopropyl)-37-[(2S)-butan-2-yl]-19,28,46-tris(3-carbamimidamidopropyl)-15a,43-bis(2-carboxyethyl)-22-(carboxymethyl)-40,66,69-tris[(1R)-1-hydroxyethyl]-9a,34,60,84,87-pentakis(hydroxymethyl)-4,99-bis[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-16-(1H-indol-3-ylmethyl)-1a,2,5,8,8a,11,11a,14,14a,17,17a,20,20a,23,26,26a,29,32,32a,35,38,41,44,47,50,59,62,65,68,71,74,80,83,86,89,92,95,98-octatriacontaoxo-4a,5a,54,55-tetrathia-a,3,6,7a,9,10a,12,13a,15,16a,18,19a,21,24,25a,27,30,31a,33,36,39,42,45,48,51,58,61,64,67,70,73,79,82,85,88,91,94,97-octatriacontazapentacyclo[55.49.26.075,79.0121,125.0127,131]dotriacontahectane-52-carbonyl]amino]acetyl]amino]-3,9,32-tris(4-aminobutyl)-35-[(2S)-butan-2-yl]-26-(3-carbamimidamidopropyl)-29-(2-methylpropyl)-2,5,8,11,17,25,28,31,34,37,40-undecaoxo-6-propan-2-yl-20,21-dithia-1,4,7,10,16,24,27,30,33,36,39-undecazatricyclo[39.3.0.012,16]tetratetracontane-23-carbonyl]amino]-10,16-bis(2-carboxyethyl)-7-(carboxymethyl)-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid

이름 및 동의어

Neurotoxin c (Laticauda colubrina reduced)88813-49-4

데이터베이스 식별자

CAS
88813-49-4
PubChem CID
56843293

물성

구조 계산 물성

XLogP
-50.4
극성 표면적
3,400 Ų
수소 결합 공여자 수
110
수소 결합 수용자 수
117
회전 가능 결합 수
170
무거운 원자 수
488
형식 전하
0
복잡도
18,500

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