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Summary Geometry Related PDB entries

CI0

Summary

Name:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C21 H31 N5 O2
Formal charge:	0
Formula weight:	385.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits	2.0.7	3-[1-[(2~{S})-1-[(3~{R},5~{R})-3,5-dimethylpiperazin-1-yl]-1-oxidanylidene-propan-2-yl]piperidin-4-yl]-1~{H}-benzimidazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O
InChI	InChI	1.03	InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15-,16+/m1/s1
InChIKey	InChI	1.03	LWPPVRZWNRKLJH-OAGGEKHMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@@H](C)N1)C(=O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)N1)C(=O)[CH](C)N2CCC(CC2)N3C(=O)Nc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(C[C@H](N1)C)C(=O)[C@H](C)N2CCC(CC2)N3c4ccccc4NC3=O
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CC(N1)C)C(=O)C(C)N2CCC(CC2)N3c4ccccc4NC3=O

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PDB entries from 2024-07-17

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