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BioLiP

PDB CCD ID: XD8
Number of entries in BioLiP: 2
Chemical formula: C21 H23 Cl N8 S
InChI: InChI=1S/C21H23ClN8S/c22-16-14(3-7-27-18(16)24)31-20-19(25)29-15(11-28-20)30-8-4-21(5-9-30)10-13-12(17(21)23)2-1-6-26-13/h1-3,6-7,11,17H,4-5,8-10,23H2,(H2,24,27)(H2,25,29)/t17-/m1/s1
InChIKey: YFKOUTGKKFPEOH-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(nc1)CC3(C2N)CCN(CC3)c4cnc(c(n4)N)Sc5ccnc(c5Cl)N
CACTVS 3.385N[C@@H]1c2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4
CACTVS 3.385N[CH]1c2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4
OpenEye OEToolkits 2.0.7c1cc2c(nc1)CC3([C@@H]2N)CCN(CC3)c4cnc(c(n4)N)Sc5ccnc(c5Cl)N
Name:(5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
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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