Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
3S9
3S9
Name:benzyl (cyanomethyl)carbamate
Formula:C10 H10 N2 O2
SMILES:N#CCNC(=O)OCc1ccccc1
InChi:InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
Definition date:2014-10-16
Last modified:2015-07-17
Release date:2015-07-22
Identifier:benzyl (cyanomethyl)carbamate
3XR
3XR
Name:(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
Formula:C8 H15 N2 O5
SMILES:O=C(NC1[NH2+]CC(C(=O)O)C(O)C1O)C
InChi:InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/p+1/t4-,5-,6-,7+/m0/s1
Definition date:2014-12-08
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
3XZ
3XZ
Name:bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate
Formula:C20 H25 N10 O8 P
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)CC3O)(O)OCC6OC(n5cnc4c(ncnc45)N)CC6O
InChi:InChI=1S/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(37-13)3-35-39(33,34)36-4-12-10(32)2-14(38-12)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/t9-,10-,11+,12+,13+,14+/m0/s1
Definition date:2014-12-08
Last modified:2015-07-17
Release date:2015-07-22
Identifier:bis{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methyl} hydrogen phosphate (non-preferred name)
713
713
Name:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
Formula:C20 H19 Cl F N3 O
SMILES:Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
InChi:InChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)
Definition date:2014-08-05
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
39G
39G
Name:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
Formula:C22 H26 N4 O3 S
SMILES:O=S(=O)(N(C)C)c1cc(c(cc1)C)NC(=O)c2c(n(nc2)c3ccccc3)CCC
InChi:InChI=1S/C22H26N4O3S/c1-5-9-21-19(15-23-26(21)17-10-7-6-8-11-17)22(27)24-20-14-18(13-12-16(20)2)30(28,29)25(3)4/h6-8,10-15H,5,9H2,1-4H3,(H,24,27)
Definition date:2014-07-11
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
3CQ
3CQ
Name:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
Formula:C35 H32 F N5 O4 S2
SMILES:O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5
InChi:InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
Definition date:2014-07-29
Last modified:2015-07-17
Release date:2015-07-22
Identifier:2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid
42S
42S
Name:N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H11 F3 N2 O
SMILES:FC(F)(F)c2cccc(C(=NO)Nc1ccccc1)c2
InChi:InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)
Definition date:2015-01-23
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N'-hydroxy-N-phenyl-3-(trifluoromethyl)benzenecarboximidamide
4SS
4SS
Name:(S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one
Formula:C28 H28 Cl N5 O4
SMILES:c5(ccc(C3N(c1c(cc(C)cc1)OCc2nnnn2)C(=O)Cc4c3cc(c(c4)OCC)OCC)cc5)Cl
InChi:InChI=1S/C28H28ClN5O4/c1-4-36-24-13-19-14-27(35)34(22-11-6-17(3)12-23(22)38-16-26-30-32-33-31-26)28(18-7-9-20(29)10-8-18)21(19)15-25(24)37-5-2/h6-13,15,28H,4-5,14,16H2,1-3H3,(H,30,31,32,33)/t28-/m0/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
4T0
4T0
Name:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
Formula:C32 H35 N5 O4 S
SMILES:c1(cc2ccnc(c2cc1)N)NC(C(N4CCCC4c3cc(NC(C)=O)ccc3S(=O)(=O)C(C)C)=O)c5ccccc5
InChi:InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:N-{3-[(2R)-1-{(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-phenylacetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}acetamide
4T1
4T1
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:C28 H27 N5 O2
SMILES:C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
InChi:InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
Definition date:2015-05-21
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
4WY
4WY
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
Formula:C10 H22 O26 P6
SMILES:O=P(CC(=O)OC1C(OP(O)(O)=O)C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OC(=O)CP(O)(=O)O)(O)O
InChi:InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
4WZ
4WZ
Name:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
Formula:C8 H24 O28 P8
SMILES:C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O)OP(CP(=O)(O)O)(O)=O)OP(O)(O)=O)OP(O)(=O)CP(O)(=O)O
InChi:InChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m0/s1
Definition date:2015-06-15
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
8WS
8WS
Name:(2S)-2,6-diacetamido-N-methyl-hexanamide
Formula:C11 H21 N3 O3
SMILES:CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
InChi:InChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
Definition date:2015-06-22
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(2S)-2,6-diacetamido-N-methyl-hexanamide
I98
I98
Name:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Formula:C16 H14 Cl F N2 O4
SMILES:O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)cc2F
InChi:InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)
Definition date:2014-07-31
Last modified:2015-07-17
Release date:2015-07-22
Identifier:{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
DH6
DH6
Name:CINNAMIDE
Formula:C9 H9 N O
SMILES:NC(=O)C=Cc1ccccc1
InChi:InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
Definition date:2015-06-03
Last modified:2015-07-17
Release date:2015-07-22
Identifier:(E)-3-phenylprop-2-enamide
JTF
JTF
Name:8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
Formula:C14 H19 N3 O
SMILES:CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
InChi:InChI=1S/C14H19N3O/c1-10-9-11-5-4-6-12(13(11)16-14(10)18)15-7-8-17(2)3/h4-6,9,15H,7-8H2,1-3H3,(H,16,18)
Definition date:2015-06-20
Last modified:2015-07-17
Release date:2015-07-22
Identifier:8-[2-(dimethylamino)ethylamino]-3-methyl-1H-quinolin-2-one
K76
K76
Name:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
Formula:C16 H10 F8 N4 O
SMILES:O=C(C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC(F)(F)C3
InChi:InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
Definition date:2014-11-07
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
5UC
5UC
Name:5-chloropyrimidine-2,4(1H,3H)-dione
Formula:C4 H3 Cl N2 O2
SMILES:ClC1=CNC(=O)NC1=O
InChi:InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Definition date:2014-10-28
Last modified:2015-07-10
Release date:2015-07-15
Identifier:5-chloropyrimidine-2,4(1H,3H)-dione
TUL
TUL
Name:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Formula:C4 H4 N2 O S
SMILES:O=C1C=CNC(=S)N1
InChi:InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Definition date:2014-10-28
Last modified:2015-07-10
Release date:2015-07-15
Identifier:2-thioxo-2,3-dihydropyrimidin-4(1H)-one
2WN
2WN
Name:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
Formula:C14 H7 Cl2 F N2 O5 S
SMILES:FS(=O)(=O)Oc3ccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)cc3
InChi:InChI=1S/C14H7Cl2FN2O5S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-1-3-9(4-2-7)24-25(17,21)22/h1-6,20H
Definition date:2014-03-12
Last modified:2015-07-10
Release date:2015-07-15
Identifier:4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
M59
M59
Name:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
Formula:C13 H17 N5 O
SMILES:n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C3)N
InChi:InChI=1S/C13H17N5O/c14-11-10-12(16-6-15-11)18(7-17-10)9-4-13(5-19)2-1-8(9)3-13/h6-9,19H,1-5H2,(H2,14,15,16)/t8-,9-,13-/m0/s1
Definition date:2015-02-19
Last modified:2015-07-10
Release date:2015-07-15
Identifier:[(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
3VQ
3VQ
Name:5-(pyridin-2-yl)thiophene-2-carboxamide
Formula:C10 H8 N2 O S
SMILES:O=C(c2sc(c1ncccc1)cc2)N
InChi:InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:5-(pyridin-2-yl)thiophene-2-carboxamide
3VR
3VR
Name:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
Formula:C12 H15 N3
SMILES:n1cccn1Cc2ccc(cc2)CNC
InChi:InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
Definition date:2014-11-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:N-methyl-1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
6UA
6UA
Name:6-aminopyrimidine-2,4(3H,5H)-dione
Formula:C4 H5 N3 O2
SMILES:O=C1NC(=O)N=C(N)C1
InChi:InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)
Definition date:2014-10-27
Last modified:2015-07-10
Release date:2015-07-15
Identifier:6-aminopyrimidine-2,4(3H,5H)-dione
3ZQ
3ZQ
Name:(1S,2S)-cyclohexane-1,2-diol
Formula:C6 H12 O2
SMILES:OC1CCCCC1O
InChi:InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
Definition date:2014-12-18
Last modified:2015-07-10
Release date:2015-07-15
Identifier:(1S,2S)-cyclohexane-1,2-diol

223532

건을2024-08-07부터공개중

PDB statisticsPDBj update infoContact PDBjnumon