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BioLiP

PDB CCD ID: Y8C
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl N6 O
InChI: InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1
InChIKey: SPSNKQVUYDXOGY-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c4cc[nH]c4ncn3
ACDLabs 12.01Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385Clc1cccc(NCC(=O)N[CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1
CACTVS 3.385Clc1cccc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c3c4cc[nH]c4ncn3
Name:N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
ZINC: ZINC000116450174
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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