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BioLiP

PDB CCD ID: 71U
Number of entries in BioLiP: 1
Chemical formula: C22 H33 Cl N4 O2
InChI: InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1
InChIKey: KFAWBGCOGBILHI-UXHICEINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CN
CACTVS 3.385NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC3CCCCC3
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CN
CACTVS 3.385NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)CC3CCCCC3
Name:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4457051
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).
  • 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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