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Summary Geometry Related PDB entries

EHF

Summary

Name:	(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid
Synonyms:	Camptothecin, open form
Formula:	C20 H18 N2 O5
Formal charge:	0
Formula weight:	366.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]butanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[8-(hydroxymethyl)-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxidanyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(O)(C=4C=C3c2nc1ccccc1cc2CN3C(=O)C=4CO)CC
InChI	InChI	1.03	InChI=1S/C20H18N2O5/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17/h3-8,23,27H,2,9-10H2,1H3,(H,25,26)/t20-/m0/s1
InChIKey	InChI	1.03	SARNOWGPKQIWFT-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4ccccc4nc3C2=C1
SMILES	CACTVS	3.385	CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4ccccc4nc3C2=C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@](C1=C(C(=O)N2Cc3cc4ccccc4nc3C2=C1)CO)(C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	CCC(C1=C(C(=O)N2Cc3cc4ccccc4nc3C2=C1)CO)(C(=O)O)O

224931

数据于2024-09-11公开中

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