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Summary Geometry Related PDB entries

A1C0I

Summary

Name:	4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide
Formula:	C18 H20 N4 O
Formal charge:	0
Formula weight:	308.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzamide
OpenEye OEToolkits	3.1.0.0	4-[2-[(2~{S})-2-methylazetidin-1-yl]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1ccc(cc1)c1nc(nc2CCCc21)N1CCC1C
InChI	InChI	1.06	InChI=1S/C18H20N4O/c1-11-9-10-22(11)18-20-15-4-2-3-14(15)16(21-18)12-5-7-13(8-6-12)17(19)23/h5-8,11H,2-4,9-10H2,1H3,(H2,19,23)/t11-/m0/s1
InChIKey	InChI	1.06	SLTRTHWSXPODKH-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O
SMILES	CACTVS	3.385	C[CH]1CCN1c2nc3CCCc3c(n2)c4ccc(cc4)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCN1c2nc3c(c(n2)c4ccc(cc4)C(=O)N)CCC3

250835

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