Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
R84
R84
Name:4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
Formula:C29 H37 N3 O11 S
SMILES:O=C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O
InChi:InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
Definition date:2011-12-05
Last modified:2014-09-05
Identifier:4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
QFH
QFH
Name:(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
Formula:C5 H10 O4
SMILES:O=C(O)C(O)(C)C(O)C
InChi:InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5-/m0/s1
Definition date:2013-06-12
Last modified:2014-09-05
Release date:2013-09-11
Identifier:(2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
X0B
X0B
Name:5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
Formula:C31 H29 N5 O3 S2
SMILES:O=C(O)c1nc(sc1CCCOc2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
InChi:InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
Definition date:2013-02-04
Last modified:2014-09-05
Release date:2013-04-24
Identifier:5-{3-[4-(aminomethyl)phenoxy]propyl}-2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid
X0D
X0D
Name:(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
Formula:C26 H28 F2 N2 O4 S
SMILES:Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1
InChi:InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1
Definition date:2013-09-10
Last modified:2014-09-05
Release date:2014-02-05
Identifier:N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-S-(2-methylpropyl)-L-cysteine
T9H
T9H
Name:2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
Formula:C31 H29 F N6 O4 S2
SMILES:O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6
InChi:InChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1
Definition date:2012-10-08
Last modified:2014-09-05
Release date:2014-04-02
Identifier:Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide
T9N
T9N
Name:2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
Formula:C16 H14 N6 O S
SMILES:N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC
InChi:InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)
Definition date:2012-10-02
Last modified:2014-09-05
Release date:2013-01-04
Identifier:2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
X0P
X0P
Name:2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
Formula:C30 H30 N2 O5
SMILES:O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4
InChi:InChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)
Definition date:2013-12-07
Last modified:2014-09-05
Release date:2014-01-08
Identifier:2-methoxy-6-{[({3-[(4-methoxybenzyl)carbamoyl]naphthalen-2-yl}methyl)(methyl)amino]methyl}benzoic acid
X0Q
X0Q
Name:5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
Formula:C13 H9 N5 O2 S2
SMILES:O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N
InChi:InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)
Definition date:2013-03-15
Last modified:2014-09-05
Release date:2014-01-22
Identifier:5-[1-(3-cyanophenyl)-1H-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
X0R
X0R
Name:(R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
Formula:C29 H25 Br F2 N2 O4 S
SMILES:Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC
InChi:InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1
Definition date:2013-09-11
Last modified:2014-09-05
Release date:2014-02-05
Identifier:S-(4-bromobenzyl)-N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-L-cysteine
VAB
VAB
Name:4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
Formula:C14 H14 N2 O3 S2
SMILES:O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1
InChi:InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19)
Definition date:2012-02-15
Last modified:2014-09-05
Identifier:4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
QG9
QG9
Name:METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
Formula:C43 H51 N5 O6
SMILES:O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
InChi:InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-15-17-31(18-16-30)32-19-22-44-23-20-32)24-10-21-43(26-29-11-6-5-7-12-29)36(50)28-48(40(43)52)37-34-14-9-8-13-33(34)25-35(37)49/h5-9,11-20,22-23,35-38,49-50H,10,21,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1
Definition date:2011-11-01
Last modified:2014-09-05
Identifier:methyl [(2S)-1-{2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name)
Y70
Y70
Name:S-Pomalidomide
Formula:C13 H11 N3 O4
SMILES:O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N
InChi:InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1
Definition date:2013-12-05
Last modified:2014-09-05
Release date:2014-07-16
Identifier:4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
XF5
XF5
Name:4-(PIPERAZIN-1-YL)-1H-INDOLE
Formula:C12 H15 N3
SMILES:c2c1c(cccc1nc2)N3CCNCC3
InChi:InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2
Definition date:2013-03-01
Last modified:2014-09-05
Release date:2013-04-03
Identifier:4-(piperazin-1-yl)-1H-indole
W4N
W4N
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid
Formula:C15 H18 O6
SMILES:O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2
InChi:InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1
Definition date:2013-12-17
Last modified:2014-09-05
Release date:2014-04-16
Identifier:(1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid
Z0B
Z0B
Name:thieno[2,3-c][2,6]naphthyridine
Formula:C10 H6 N2 S
SMILES:n2cc1ccncc1c3c2scc3
InChi:InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H
Definition date:2013-04-09
Last modified:2014-09-05
Release date:2013-05-22
Identifier:thieno[2,3-c][2,6]naphthyridine
Z0O
Z0O
Name:1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
Formula:C13 H16 N4 O
SMILES:O=C(NC(C)(C)C)Nc1cc2nccnc2cc1
InChi:InChI=1S/C13H16N4O/c1-13(2,3)17-12(18)16-9-4-5-10-11(8-9)15-7-6-14-10/h4-8H,1-3H3,(H2,16,17,18)
Definition date:2012-10-05
Last modified:2014-09-05
Release date:2013-06-26
Identifier:1-tert-butyl-3-quinoxalin-6-ylurea
Z0W
Z0W
Name:5H-pyrimido[5,4-b]indole
Formula:C10 H7 N3
SMILES:n1cc3c(nc1)c2c(cccc2)n3
InChi:InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H
Definition date:2013-04-09
Last modified:2014-09-05
Release date:2013-05-22
Identifier:5H-pyrimido[5,4-b]indole
UW2
UW2
Name:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
Formula:C21 H22 N6 O2
SMILES:n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N
InChi:InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
Definition date:2014-07-14
Last modified:2014-09-05
Release date:2014-08-27
Identifier:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
Y7N
Y7N
Name:5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C24 H26 N2 O5
SMILES:O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
InChi:InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
Definition date:2013-12-07
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(E)-{(2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-ylidene}methyl]-1,3-benzodioxole-4-carboxylic acid
ZN4
ZN4
Name:1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
Formula:C13 H21 Cl N2 O2 S
SMILES:Clc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC
InChi:InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
Definition date:2012-08-24
Last modified:2014-09-05
Release date:2013-09-04
Identifier:1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
Z21
Z21
Name:4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
Formula:C10 H9 Br N6 O
SMILES:Brc1ncc2nc(n(c2c1)CC)c3nonc3N
InChi:InChI=1S/C10H9BrN6O/c1-2-17-6-3-7(11)13-4-5(6)14-10(17)8-9(12)16-18-15-8/h3-4H,2H2,1H3,(H2,12,16)
Definition date:2013-08-21
Last modified:2014-09-05
Release date:2013-10-09
Identifier:4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
SW4
SW4
Name:2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol
Formula:C14 H20 N2 O2
SMILES:n2cc(OCC1NCC1)cc(c2)C3CC3CCO
InChi:InChI=1S/C14H20N2O2/c17-4-2-10-6-14(10)11-5-13(8-15-7-11)18-9-12-1-3-16-12/h5,7-8,10,12,14,16-17H,1-4,6,9H2/t10-,12-,14-/m0/s1
Definition date:2012-08-03
Last modified:2014-09-05
Release date:2012-09-21
Identifier:2-[(1R,2S)-2-{5-[(2S)-azetidin-2-ylmethoxy]pyridin-3-yl}cyclopropyl]ethanol
X25
X25
Name:4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
Formula:C23 H23 N3 O3
SMILES:n1c(onc1Cc2ccccc2)c4oc5cccc(OC3CCNCC3)c5c4C
InChi:InChI=1S/C23H23N3O3/c1-15-21-18(27-17-10-12-24-13-11-17)8-5-9-19(21)28-22(15)23-25-20(26-29-23)14-16-6-3-2-4-7-16/h2-9,17,24H,10-14H2,1H3
Definition date:2012-07-06
Last modified:2014-09-05
Release date:2012-10-12
Identifier:4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
YLO
YLO
Name:1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE
Formula:C24 H24 N2 O2 S
SMILES:n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)C
InChi:InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3
Definition date:2011-06-04
Last modified:2014-09-05
Identifier:1-[2-(4-methylphenoxy)ethyl]-2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
YLQ
YLQ
Name:3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID
Formula:C19 H20 N2 O3 S
SMILES:O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C
InChi:InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)
Definition date:2011-06-04
Last modified:2014-09-05
Identifier:3-({1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}sulfanyl)propanoic acid

233249

数据于2025-03-19公开中

PDB statisticsPDBj update infoContact PDBjnumon