Structural Complex
Chemical ID: GBZ
IUPAC Name: (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCNc1ccccc1)c1cccnc1
InChI: InChI=1S/C14H15N3O/c18-14(12-5-4-8-15-11-12)17-10-9-16-13-6-2-1-3-7-13/h1-8,11,16H,9-10H2,(H,17,18)
InChI Key: CNRYVFUNVKHYQB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H30 F N5 O9
Molecular weight: 575.543
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 6
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[(2~{S})-6-[2-[(6-fluoranylpyridin-3-yl)carbonylamino]ethyl-phenyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C26H30FN5O9/c27-20-11-9-16(15-29-20)23(36)28-13-14-32(17-5-2-1-3-6-17)21(33)8-4-7-18(24(37)38)30-26(41)31-19(25(39)40)10-12-22(34)35/h1-3,5-6,9,11,15,18-19H,4,7-8,10,12-14H2,(H,28,36)(H,34,35)(H,37,38)(H,39,40)(H2,30,31,41)/t18-,19-/m0/s1
InChIKey InChI 1.03 AFDHXMJDHQVEHD-OALUTQOASA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c2ccccc2)C(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N(CCNC(=O)c2ccc(nc2)F)C(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL4280968
PubChem 135121381
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