Structural Complex
Chemical ID: A1C9M
IUPAC Name: (4S)-4-(4-fluoronaphthalene-1-sulfonamido)-N-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-L-prolinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc2ncoc2c1)N1CC[C@H](NS(=O)(=O)c2cccc3ccccc23)C1
InChI: InChI=1S/C22H19N3O4S/c26-22(16-8-9-19-20(12-16)29-14-23-19)25-11-10-17(13-25)24-30(27,28)21-7-3-5-15-4-1-2-6-18(15)21/h1-9,12,14,17,24H,10-11,13H2/t17-/m0/s1
InChI Key: AGXSVXBTDKNIFV-KRWDZBQOSA-N
Physiochemical Descriptor:
Formula: C25 H23 F N4 O5 S
Molecular weight: 510.537
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4S)-4-(4-fluoronaphthalene-1-sulfonamido)-N-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-L-prolinamide
OpenEye OEToolkits 3.1.0.0 (2~{S},4~{S})-4-[(4-fluoranylnaphthalen-1-yl)sulfonylamino]-~{N}-methyl-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Fc1ccc(c2ccccc21)S(=O)(=O)NC1CC(C(=O)NC)N(C1)C(=O)c1ccc2nc(C)oc2c1
InChI InChI 1.06 InChI=1S/C25H23FN4O5S/c1-14-28-20-9-7-15(11-22(20)35-14)25(32)30-13-16(12-21(30)24(31)27-2)29-36(33,34)23-10-8-19(26)17-5-3-4-6-18(17)23/h3-11,16,21,29H,12-13H2,1-2H3,(H,27,31)/t16-,21-/m0/s1
InChIKey InChI 1.06 MDVBZODLICLQSO-KKSFZXQISA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc3nc(C)oc3c2)N[S](=O)(=O)c4ccc(F)c5ccccc45
SMILES CACTVS 3.385 CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc3nc(C)oc3c2)N[S](=O)(=O)c4ccc(F)c5ccccc45
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1nc2ccc(cc2o1)C(=O)N3C[C@H](C[C@H]3C(=O)NC)NS(=O)(=O)c4ccc(c5c4cccc5)F
SMILES OpenEye OEToolkits 3.1.0.0 Cc1nc2ccc(cc2o1)C(=O)N3CC(CC3C(=O)NC)NS(=O)(=O)c4ccc(c5c4cccc5)F
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