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BioLiP

PDB CCD ID: 177
Number of entries in BioLiP: 1
Chemical formula: C24 H35 Cl N4 O4
InChI: InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
InChIKey: BMHVHOJXEQTIEA-SIKLNZKXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)N)Cl
CACTVS 3.370CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C3CCCCC3
OpenEye OEToolkits 1.7.0CCNC(=O)COc1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N)Cl
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(=O)C(N)C2CCCCC2)CCC3
Name:1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
ChEMBL: CHEMBL42039
DrugBank: DB06869
ZINC: ZINC000003831796
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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