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Summary Geometry Related PDB entries

9AZ

Summary

Name:	(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
Synonyms:	9 Amino camptothecin, open form
Formula:	C20 H19 N3 O5
Formal charge:	0
Formula weight:	381.382 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[1-azanyl-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=C3c2nc1cccc(N)c1cc2CN3C(=O)C=4CO)CC
InChI	InChI	1.03	InChI=1S/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/t20-/m0/s1
InChIKey	InChI	1.03	MHKQCKWRWFVLGF-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
SMILES	CACTVS	3.385	CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(N)cccc4nc3C2=C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@](C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	CCC(C1=C(C(=O)N2Cc3cc4c(cccc4nc3C2=C1)N)CO)(C(=O)O)O

218500

PDB entries from 2024-04-17

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