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Summary Geometry Related PDB entries

A1C9B

Summary

Name:	(1R,6M)-1-benzyl-6-[(3P)-3-(1-ethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
Formula:	C25 H21 F N4 O
Formal charge:	0
Formula weight:	412.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1R,6M)-1-benzyl-6-[(3P)-3-(1-ethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
OpenEye OEToolkits	3.1.0.0	(1~{R})-6-[3-(1-ethylpyrazol-4-yl)-5-fluoranyl-phenyl]-1-(phenylmethyl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCn1cc(cn1)c1cc(F)cc(c1)c1cc2C(Cc3ccccc3)NC(=O)c2cn1
InChI	InChI	1.06	InChI=1S/C25H21FN4O/c1-2-30-15-19(13-28-30)17-9-18(11-20(26)10-17)23-12-21-22(14-27-23)25(31)29-24(21)8-16-6-4-3-5-7-16/h3-7,9-15,24H,2,8H2,1H3,(H,29,31)/t24-/m1/s1
InChIKey	InChI	1.06	CUVJLVPIGUUZFL-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(cn1)c2cc(F)cc(c2)c3cc4[C@@H](Cc5ccccc5)NC(=O)c4cn3
SMILES	CACTVS	3.385	CCn1cc(cn1)c2cc(F)cc(c2)c3cc4[CH](Cc5ccccc5)NC(=O)c4cn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)N[C@@H]4Cc5ccccc5
SMILES	OpenEye OEToolkits	3.1.0.0	CCn1cc(cn1)c2cc(cc(c2)F)c3cc4c(cn3)C(=O)NC4Cc5ccccc5

254917

PDB entries from 2026-06-10

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