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BioLiP

PDB CCD ID: C73
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl N4 O2 S
InChI: InChI=1S/C17H19ClN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKey: MZBVMTJFZZINAF-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3)Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3)Cl
ACDLabs 12.01O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccc(Cl)cc3)N
CACTVS 3.370NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccc(Cl)cc3
CACTVS 3.370NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3
Name:2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
ChEMBL: CHEMBL470288
ZINC: ZINC000040394718
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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