Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
QH5
QH5
Name:~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
Formula:C19 H17 N7 O2 S
SMILES:O=[S](=O)(Nc1cccc(c1)n2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5
InChi:InChI=1S/C19H17N7O2S/c27-29(28,16-7-2-1-3-8-16)23-14-5-4-6-15(11-14)26-18(13-9-10-13)17(12-20-26)19-21-24-25-22-19/h1-8,11-13,23H,9-10H2,(H,21,22,24,25)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
QH8
QH8
Name:1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Formula:C25 H27 N3 O6 S
SMILES:CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
QHB
QHB
Name:7-methoxy-1~{H}-benzotriazole
Formula:C7 H7 N3 O
SMILES:COc1cccc2nn[nH]c12
InChi:InChI=1S/C7H7N3O/c1-11-6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:7-methoxy-1~{H}-benzotriazole
QHH
QHH
Name:1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
Formula:C28 H37 N3 O3
SMILES:CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
InChi:InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23+/m1/s1
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
QHK
QHK
Name:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
Formula:C21 H19 N3 O6 S
SMILES:OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4
InChi:InChI=1S/C21H19N3O6S/c25-19(26)13-23(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)24-20(14-9-10-14)18(12-22-24)21(27)28/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H,27,28)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
QHN
QHN
Name:5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid
Formula:C13 H12 N2 O2
SMILES:OC(=O)c1cnn(c2ccccc2)c1C3CC3
InChi:InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid
QHQ
QHQ
Name:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Formula:C22 H21 N3 O7 S
SMILES:COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
QHT
QHT
Name:5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Formula:C23 H25 N3 O4 S
SMILES:Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C23H25N3O4S/c1-13-10-14(2)16(4)22(15(13)3)31(29,30)25-18-6-5-7-19(11-18)26-21(17-8-9-17)20(12-24-26)23(27)28/h5-7,10-12,17,25H,8-9H2,1-4H3,(H,27,28)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
QHW
QHW
Name:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
Formula:C25 H27 N3 O6 S
SMILES:Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
QHZ
QHZ
Name:1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
Formula:C28 H25 N3 O7 S
SMILES:COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc5
InChi:InChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
RAH
RAH
Name:[(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
Formula:C6 H13 O11 P S
SMILES:O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1C[S](O)(=O)=O
InChi:InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6-/m1/s1
Synonyms:6-deoxy-6-sulfo-D-fructose 1-phosphate
Definition date:2020-09-22
Last modified:2021-04-09
Release date:2021-04-14
Identifier:[(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid
QJ5
QJ5
Name:5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
Formula:C22 H23 N3 O4 S
SMILES:CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4
InChi:InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27)
Definition date:2020-06-17
Last modified:2021-04-09
Release date:2021-04-14
Identifier:5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
RB8
RB8
Name:6-deoxy-6-sulfo-D-fructose
Formula:C6 H12 O8 S
SMILES:OC[C]1(O)O[CH](C[S](O)(=O)=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1
Synonyms:[(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid
Definition date:2020-09-23
Last modified:2021-04-09
Release date:2021-04-14
Identifier:[(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid
OYK
OYK
Name:~{N},9-dimethylpurin-6-amine
Formula:C7 H9 N5
SMILES:CNc1ncnc2n(C)cnc12
InChi:InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)
Definition date:2020-04-08
Last modified:2021-04-09
Release date:2021-04-14
Identifier:~{N},9-dimethylpurin-6-amine
OYZ
OYZ
Name:(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid
Formula:C26 H24 N4 O3
SMILES:CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[CH](C)C(O)=O)c3C#N
InChi:InChI=1S/C26H24N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-11,13,16H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1
Definition date:2020-04-08
Last modified:2021-04-09
Release date:2021-04-14
Identifier:(2~{R})-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-5,8-dihydro-1,7-naphthyridin-4-yl]amino]propanoic acid
OZ5
OZ5
Name:(2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
Formula:C26 H21 F N4 O2
SMILES:CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O
InChi:InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1
Definition date:2020-04-08
Last modified:2021-04-09
Release date:2021-04-14
Identifier:(2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid
OZ8
OZ8
Name:4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one
Formula:C20 H25 N3 O2
SMILES:O=C1NC(=CC(=C1)N2CCOCC2)N3CCC[CH]3Cc4ccccc4
InChi:InChI=1S/C20H25N3O2/c24-20-15-18(22-9-11-25-12-10-22)14-19(21-20)23-8-4-7-17(23)13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17H,4,7-13H2,(H,21,24)/t17-/m1/s1
Definition date:2020-04-08
Last modified:2021-04-09
Release date:2021-04-14
Identifier:4-morpholin-4-yl-6-[(2~{R})-2-(phenylmethyl)pyrrolidin-1-yl]-1~{H}-pyridin-2-one
TK8
TK8
Name:D-xylonic acid
Formula:C5 H10 O6
SMILES:OC[CH](O)[CH](O)[CH](O)C(O)=O
InChi:InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1
Synonyms:(2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid
Definition date:2020-12-23
Last modified:2021-04-09
Release date:2021-04-14
Identifier:(2~{R},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentanoic acid
P4Z
P4Z
Name:(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide
Formula:C25 H19 Cl F N5 O
SMILES:CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O
InChi:InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1
Definition date:2020-04-15
Last modified:2021-04-09
Release date:2021-04-14
Identifier:(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide
G09
G09
Name:2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
Formula:C28 H31 N5 O2
SMILES:CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4CC=C
InChi:InChI=1S/C28H31N5O2/c1-3-15-33-27(34)26-25(13-14-29-26)31-28(33)30-23-16-22(17-32(2)18-23)21-9-11-24(12-10-21)35-19-20-7-5-4-6-8-20/h3-14,22-23,29H,1,15-19H2,2H3,(H,30,31)/t22-,23+/m0/s1
Definition date:2020-07-14
Last modified:2021-04-09
Release date:2021-04-14
Identifier:2-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
HVU
HVU
Name:3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
Formula:C14 H18 N2 O
SMILES:CN1CCC(CC1)c2c[nH]c3ccc(O)cc23
InChi:InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3
Definition date:2021-02-15
Last modified:2021-04-09
Release date:2021-04-14
Identifier:3-(1-methylpiperidin-4-yl)-1~{H}-indol-5-ol
J40
J40
Name:[(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate
Formula:C39 H68 O16 P2
SMILES:CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CC
InChi:InChI=1S/C39H68O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h3,5,9,11,15-16,20,22,31,34-39,42-45H,4,6-8,10,12-14,17-19,21,23-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b5-3?,11-9?,16-15+,22-20+/t31-,34-,35+,36-,37-,38+,39+/m1/s1
Definition date:2021-04-02
Last modified:2021-04-09
Release date:2021-04-14
Identifier:[(2~{R})-1-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5~{E},8~{E})-hexadeca-5,8,11,14-tetraenoate
EQC
EQC
Name:Arctigenin
Formula:C21 H24 O6
SMILES:COc1cc(C[CH]2[CH](COC2=O)Cc3ccc(OC)c(OC)c3)ccc1O
InChi:InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Synonyms:(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one
Definition date:2020-01-20
Last modified:2021-04-09
Release date:2021-04-14
Identifier:(3~{R},4~{R})-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one
URW
URW
Name:2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide
Formula:C26 H24 F2 N6 O5
SMILES:CNC(=O)[CH](C)N(Cc1ccccc1OC(F)F)C(=O)c2[nH]c(nc2)C(=O)n3cc4ccc(cc4c3)C(N)=O
InChi:InChI=1S/C26H24F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-12,14,26H,13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1
Definition date:2021-03-10
Last modified:2021-04-02
Release date:2021-04-07
Identifier:2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide
QT5
QT5
Name:[3-(2-methylimidazol-1-yl)phenyl]methanamine
Formula:C11 H13 N3
SMILES:Cc1nccn1c2cccc(CN)c2
InChi:InChI=1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
Definition date:2020-08-05
Last modified:2021-04-02
Release date:2021-04-07
Identifier:[3-(2-methylimidazol-1-yl)phenyl]methanamine

243911

PDB entries from 2025-10-29

PDB statisticsPDBj update infoContact PDBjnumon