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BioLiP

PDB CCD ID: A1ILU
Number of entries in BioLiP: 3
Chemical formula: C27 H35 Cl N4 O3
InChI: InChI=1S/C27H35ClN4O3/c1-3-26(33)32(18(2)19-4-6-20(28)7-5-19)23-9-12-24(13-10-23)35-25-11-8-21(16-25)30-27(34)31-22-14-15-29-17-22/h4-7,9-10,12-13,18,21-22,25,29H,3,8,11,14-17H2,1-2H3,(H2,30,31,34)/t18-,21+,22-,25+/m0/s1
InChIKey: OBAWQNBXGOBMNW-RJIVXFJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)NC(=O)N[C@H]3CCNC3)[C@@H](C)c4ccc(cc4)Cl
CACTVS 3.385CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@H]4CCNC4)cc2
CACTVS 3.385CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CCNC4)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC2CCC(C2)NC(=O)NC3CCNC3)C(C)c4ccc(cc4)Cl
Name:~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide
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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