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BioLiP

PDB CCD ID: UJA
Number of entries in BioLiP: 3
Chemical formula: C32 H42 Cl N5 O3 S
InChI: InChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1
InChIKey: WQMFHHFJPDQBMH-IZLXSDGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)C2CN(CCN2C(=O)C(CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl
CACTVS 3.385Clc1ccc2oc(nc2c1)N3CCN([CH](C3)C(=O)NCc4sccc4)C(=O)[CH](CC5CCCCC5)NC6CCCCC6
CACTVS 3.385Clc1ccc2oc(nc2c1)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC3CCCCC3)NC4CCCCC4)c5nc6cc(ccc6o5)Cl
ACDLabs 12.01C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6
Name:(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
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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