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BioLiP

PDB CCD ID: D14
Number of entries in BioLiP: 1
Chemical formula: C26 H29 Cl N6 O3 S
InChI: InChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19+/m0/s1
InChIKey: GZCKMZURFJCTJE-ZYSHUDEJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1
CACTVS 3.352CN1Cc2sc(nc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C
OpenEye OEToolkits 1.7.0CN1Cc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1
CACTVS 3.352CN1Cc2sc(nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C
ACDLabs 11.02Clc2ccc1cc(ncc1c2)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(C4)C
Name:7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
ChEMBL: CHEMBL593603
ZINC: ZINC000049756541
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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