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BioLiP

PDB CCD ID: X2C
Number of entries in BioLiP: 2
Chemical formula: C23 H32 N4 O
InChI: InChI=1S/C23H32N4O/c1-15-4-3-5-17(8-15)20-12-21(20)26-6-7-28-22-14-25-13-18(22)11-19-9-16(2)10-23(24)27-19/h3-5,8-10,18,20-22,25-26H,6-7,11-14H2,1-2H3,(H2,24,27)/t18-,20+,21-,22+/m1/s1
InChIKey: AMEMBWOWTMXVHT-ZDFPQIBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N)C
OpenEye OEToolkits 1.7.2Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(cc(n4)N)C
ACDLabs 12.01O(CCNC2CC2c1cccc(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C
CACTVS 3.370Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4cc(C)cc(N)n4
CACTVS 3.370Cc1cccc(c1)[CH]2C[CH]2NCCO[CH]3CNC[CH]3Cc4cc(C)cc(N)n4
Name:4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
ZINC: ZINC000095592860
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)(download the PDF file).
  • 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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