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Summary Geometry Related PDB entries

A1LW5

Summary

Name:	(1~{S},5~{R})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-one
Formula:	C18 H17 Cl N2 O3
Formal charge:	0
Formula weight:	344.792 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(1~{S},5~{R})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17ClN2O3/c1-2-21-8-12(19)13-11(5-6-20-18(13)21)17(24)14-15(22)9-3-4-10(7-9)16(14)23/h5-6,8-10,22H,2-4,7H2,1H3/t9-,10+/m1/s1
InChIKey	InChI	1.06	KMKACZIOFPMKQH-ZJUUUORDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[C@@H]4CC[C@@H](C4)C3=O
SMILES	CACTVS	3.385	CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[CH]4CC[CH](C4)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1cc(c2c1nccc2C(=O)C3=C([C@@H]4CC[C@@H](C4)C3=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCn1cc(c2c1nccc2C(=O)C3=C(C4CCC(C4)C3=O)O)Cl

251801

PDB entries from 2026-04-08

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