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BioLiP Library

PDB CCD ID: CI0
Number of entries in BioLiP: 4
Chemical formula: C21 H31 N5 O2
InChI: 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: LWPPVRZWNRKLJH-OAGGEKHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)N1)C(=O)[CH](C)N2CCC(CC2)N3C(=O)Nc4ccccc34
OpenEye OEToolkits 2.0.7CC1CN(CC(N1)C)C(=O)C(C)N2CCC(CC2)N3c4ccccc4NC3=O
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@H](N1)C)C(=O)[C@H](C)N2CCC(CC2)N3c4ccccc4NC3=O
CACTVS 3.385C[C@@H]1CN(C[C@@H](C)N1)C(=O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34
ACDLabs 12.01CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O
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
ChEMBL: CHEMBL5085809
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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