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BioLiP

PDB CCD ID: 1BC
Number of entries in BioLiP: 1
Chemical formula: C27 H29 Cl N6 O S
InChI: InChI=1S/C27H29ClN6OS/c1-4-5-23-20(21(15-36-23)17-13-30-31-14-17)11-22(26-29-9-8-24(35)33-26)32-25-19-7-6-18(28)10-16(19)12-27(2,3)34-25/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,30,31)(H,32,34)/t22-/m0/s1
InChIKey: SHQGADSMADPNBQ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C3=NC(=O)CC=N3)/N=C\4/c5ccc(cc5CC(N4)(C)C)Cl
CACTVS 3.370CCCc1scc(c1C[CH](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
CACTVS 3.370CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5
OpenEye OEToolkits 1.7.6CCCc1c(c(cs1)c2c[nH]nc2)CC(C3=NC(=O)CC=N3)N=C4c5ccc(cc5CC(N4)(C)C)Cl
ACDLabs 12.01O=C1N=C(N=CC1)C(/N=C3/c2ccc(Cl)cc2CC(N3)(C)C)Cc5c(scc5c4cnnc4)CCC
Name:2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
ZINC: ZINC000098207938
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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