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BioLiP

PDB CCD ID: 1IV
Number of entries in BioLiP: 1
Chemical formula: C32 H30 Cl N7 O
InChI: InChI=1S/C32H30ClN7O/c1-20-2-7-27-23(12-20)14-28(39(27)18-21-3-5-25(33)6-4-21)29-15-26(38-11-10-35-30(38)16-34)19-40(29)32(41)24-13-22-8-9-36-31(22)37-17-24/h2-14,17,26,29H,15-16,18-19,34H2,1H3,(H,36,37)/t26-,29+/m0/s1
InChIKey: IRMSFVCDJOZKRF-LITSAYRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)[C@H]4C[C@@H](CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN
CACTVS 3.385Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]4C[C@@H](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN
CACTVS 3.385Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[CH]4C[CH](CN4C(=O)c5cnc6[nH]ccc6c5)n7ccnc7CN
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)cc(n2Cc3ccc(cc3)Cl)C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN
Name:[(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
ChEMBL: CHEMBL5187248
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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